CID 87594

Methiobencarb

Structural Information

Molecular Formula

C₁₃H₁₉NO₂S

SMILES

CCN(CC)C(=O)SCC1=CC=C(C=C1)OC

InChI

InChI=1S/C13H19NO2S/c1-4-14(5-2)13(15)17-10-11-6-8-12(16-3)9-7-11/h6-9H,4-5,10H2,1-3H3

InChIKey

BUHNESFUCHPWED-UHFFFAOYSA-N

Compound name

S-[(4-methoxyphenyl)methyl] N,N-diethylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5196
Patents: 253.11365 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.120926	158.7
[M+Na]+	276.102868	164.7
[M-H]-	252.106374	163.5
[M+NH4]+	271.147473	176.9
[M+K]+	292.076808	162.9
[M+H-H2O]+	236.110910	151.6
[M+HCOO]-	298.111851	177.7
[M+CH3COO]-	312.127501	199.2
[M+Na-2H]-	274.088316	159.4
[M]+	253.11310142	164.4
[M]-	253.11419858	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe